Summary

IMPPAT Phytochemical identifier: IMPHY002273

Phytochemical name: [(8Z)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (E)-2-methylbut-2-enoate

Synonymous chemical names:
tanacin

External chemical identifiers:
CID:101286204

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Chemical structure information

SMILES:
C/C=C(/C(=O)OC1/C=C(/C)CCC2C(CC3C1C(=C)C(=O)O3)(C)O2)C

InChI:
InChI=1S/C20H26O5/c1-6-12(3)18(21)23-14-9-11(2)7-8-16-20(5,25-16)10-15-17(14)13(4)19(22)24-15/h6,9,14-17H,4,7-8,10H2,1-3,5H3/b11-9-,12-6+

InChIKey:
DTOFRQNTRKNUMY-AFUQHQPYSA-N

DeepSMILES:
C/C=C/C=O)OC/C=C/C)CCCCCCC%10C=C)C=O)O5))))))C)O3))))))))))C

Functional groups:
C/C=C(C)C, C/C=C(C)C(=O)OC, C=C1CCOC1=O, CC1OC1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC3OC3CCC=CCC12

Scaffold Graph/Node level:
CC1C(O)OC2CC3OC3CCCCCC21

Scaffold Graph level:
CC1CC2CC3CC3CCCCCC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.684

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Chemical structure download